Topics

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory.

08:00 EDT 26th March 2019 | BioPortfolio

Summary of "On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory."

Interaction energies of halide-water dimers, X(HO), and trimers, X(HO), with X = F, Cl, Br, and I, are investigated using various many-body models and exchange correlation functionals selected across the hierarchy of density functional theory (DFT) approximations. Analysis of the results obtained with the many-body models demonstrates the need to capture important close-range interactions in the regime of large intermolecular orbital overlap, such as charge transfer and charge penetration. Failure to reproduce these effects can lead to large deviations relative to reference data calculated at the coupled cluster level of theory. Decompositions of interaction energies carried out with the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA) method demonstrate that permanent and inductive electrostatic energies are accurately reproduced by all classes of XC functionals (from generalized gradient corrected (GGA) to hybrid and range-separated hybrid functionals), while significant variance is found for charge transfer energies predicted by different XC functionals. Since GGA and hybrid XC functionals predict the most and least attractive charge transfer energies, respectively, the large variance is likely due to the delocalization error. In this scenario, the hybrid XC functionals are then expected to provide the most accurate charge transfer energies. The sum of Pauli repulsion and dispersion energies are the most varied among the XC functionals, but it is found that a correspondence between the interaction energy and the ALMO EDA total frozen energy may be used to determine accurate estimates for these contributions.

Affiliation

Journal Details

This article was published in the following journal.

Name: Journal of chemical theory and computation
ISSN: 1549-9626
Pages:

Links

DeepDyve research library

PubMed Articles [21584 Associated PubMed Articles listed on BioPortfolio]

The Interplay of Different Moieties in the Binary System 1-Ethyl-3-Methylimidazolium Trifluoromethanesulfonate / Water Studied by Raman Spectroscopy and DFT Calculations.

The present work reports new insights into specific interactions in aqueous solutions of the ionic liquid (IL) 1-ethyl-3-methylimidazolium trifluoromethanesulfonate (CmimTfO). A systematic investigati...

Many-Body Effects Determine the Local Hydration Structure of Cs in Solution.

A systematic analysis of the hydration structure of Cs ions in solution is derived from simulations carried out using a series of molecular models built upon a hierarchy of approximate representations...

Evaluating urban surface water quality in Luton.

Using a single numerical value to indicate the quality of water, a so-called Water Quality Index (WQI) is a well-established way of rating the overall water quality status of a given water body. Durin...

Rapid evolution in plant-microbe interactions - a molecular genomics perspective.

Rapid (co-)evolution at multiple timescales is a hallmark of plant-microbe interactions. The mechanistic basis for the rapid evolution largely rests on the features of the genomes of the interacting p...

Unusual hygroscopic nature of nanodiamonds in comparison with well-known porous materials.

Nanodiamond aggregates have interparticle pores of 4.5 nm on average, exhibiting porous nature involved in their water storage. This work studies the hygroscopic nature of porous nanodiamond aggrega...

Clinical Trials [5488 Associated Clinical Trials listed on BioPortfolio]

Evaluation of PK of AC-1204 Mixed in Water, AC-1202 Mixed in Water, and AC-1202 Mixed in Ensure® on Ketone Body Production

To compare serum ketone body (i.e., total ketones, β hydroxybutyrate, and estimate of acetoacetate) levels after single dose administration of AC-1204 mixed in water, AC-1202 mixed in wat...

Kinetics of Surfactant Proteins, Phosphatidylcholine and Body Water in Intensive Care Unit (ICU)

Analysis of kinetics of phosphatidylcholine and specific surfactant proteins, total body water and water turnover in patients with acute respiratory distress syndrome (ARDS) and in intensi...

Bioimpedance In Pregnancy and Labour: A Fluid Balance Concept Study.

The purpose of our study is to find out if using a simple bed side test can tell us information about changes that occur in women's body water content. We would like to check if certain me...

The Effect of Whole Body Cryotherapy on Recovery and Performance: a Randomized Controlled Trial

This study investigates the effects of whole-body cryotherapy vs. cold-water immersion after a muscle damage protocol.

Smart SCALEs for Treatment Guidance in Decompensated Heart Failure

In this trial the measurement of whole body water will be compared to the standard method of measuring the body weight as treatment guidance in patients with decompensated heart failure. T...

Medical and Biotech [MESH] Definitions

The balance of fluid in the BODY FLUID COMPARTMENTS; total BODY WATER; BLOOD VOLUME; EXTRACELLULAR SPACE; INTRACELLULAR SPACE, etc., maintained by processes in the body that regulate the intake and excretion of WATER and ELECTROLYTES, particularly SODIUM and POTASSIUM.

A cadmium halide in the form of colorless crystals, soluble in water, methanol, and ethanol. It is used in photography, in dyeing, and calico printing, and as a solution to precipitate sulfides. (McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed)

Fluids composed mainly of water found within the body.

The entities of matter and energy, and the processes, principles, properties, and relationships describing their nature and interactions.

A partially enclosed body of water, and its surrounding coastal habitats, where saltwater from the ocean mixes with fresh water from rivers or streams. The resulting mixture of seawater and fresh water is called brackish water and its salinity can range from 0.5 to 35 ppt. (accessed http://oceanservice.noaa.gov/education/kits/estuaries/estuaries01_whatis.html)

Quick Search


DeepDyve research library

Searches Linking to this Article